## Abstract The widely used CHARMM additive allโatom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drugโlike molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a
Automation of the Charmm General Force Field for Drug-Like Molecules
โ Scribed by Vanommeslaeghe, Kenno; Ghosh, Jayeeta; Polani, Narendra K.; Sheetz, Michael; Pamidighantam, Sudhakar V.; Connolly, John W.D.; MacKerell, Alexander D.
- Book ID
- 122690228
- Publisher
- Biophysical Society
- Year
- 2011
- Tongue
- English
- Weight
- 52 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0006-3495
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๐ SIMILAR VOLUMES
An evaluation of the CHARMm force field for small molecules is described. Using different force field conditions and computational techniques, a wide variety of compounds are analyzed. rms deviations of Cartesian coordinates for 49 diverse organic molecules taken from the Cambridge Crystallographic
## Abstract The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1โ4 electrostatic interactions (between atoms separate